3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
4.9124 -1.1688 -0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5524 1.0215 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -3.0960 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 0.3585 0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5780 0.8697 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 -0.3161 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 0.6515 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 1.5424 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9489 -0.0882 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -0.9582 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2623 1.8708 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 1.7321 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8213 -1.2964 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 1.6711 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 0.1537 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 -1.8833 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2729 -1.0642 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 0.4969 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 1.0654 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 1.7662 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 -0.5206 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -1.2100 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -0.2375 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 0.4524 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 1.4246 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 2.4584 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 0.1039 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3396 0.8044 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 -1.3186 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -0.9143 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 2.0716 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 2.7566 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 1.9369 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4467 -2.1859 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 -1.5015 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2973 1.4787 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3672 -0.8857 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8778 -1.9404 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6873 -0.2004 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 3 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-dec-2-enyloxolane-2,5-dione
4.2 InChl
InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h8-9,12H,2-7,10-11H2,1H3
4.3 InChlKey
GDXGTHFUAURIFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC=CCC1CC(=O)OC1=O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
